MMsINC Database Search


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MMsINC code: MMs00137588

Type: Neutral
Formula: C₁₇H₁₆N₂O₂

SMILES:

O(C)c1cc(N2C(=Nc3c(cccc3)C2=O)CC)ccc1

InChI:

InChI=1/C17H16N2O2/c1-3-16-18-15-10-5-4-9-14(15)17(20)19(16)12-7-6-8-13(11-12)21-2/h4-11H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.97 kcal/mol

Physical Properties
Molecular Weight: 280.327 g/mol	logS: -4.16883	SlogP: 3.7956	Reactive groups: 0

Topological Properties
Globularity: 0.0932037	Sterimol/B1: 2.36232	Sterimol/B2: 3.4732	Sterimol/B3: 4.59848
Sterimol/B4: 8.21703	Sterimol/L: 15.314

Surface and Volume Properties
Accessible surface: 514.597	Positive charged surface: 338.983	Negative charged surface: 175.614	Volume: 276
Hydrophobic surface: 445.444	Hydrophilic surface: 69.153

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.